LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000480175 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 229922.140227974 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.2649 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6261.2168 -6261.2168 -6402.4111 -6402.4111 273.15 273.15 229922.14 229922.14 655.92478 655.92478 1000 -6104.2113 -6104.2113 -6248.9459 -6248.9459 279.99899 279.99899 235761.64 235761.64 -269.94976 -269.94976 Loop time of 16.1491 on 1 procs for 1000 steps with 4000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 98.00 Neigh | 0.11064 | 0.11064 | 0.11064 | 0.0 | 0.69 Comm | 0.047945 | 0.047945 | 0.047945 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1454 | 0.1454 | 0.1454 | 0.0 | 0.90 Other | | 0.01847 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813070 ave 813070 max 813070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813070 Ave neighs/atom = 203.268 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6104.2113 -6104.2113 -6248.9459 -6248.9459 279.99899 279.99899 235761.64 235761.64 -269.94976 -269.94976 2000 -6111.0051 -6111.0051 -6256.7216 -6256.7216 281.89844 281.89844 235054.55 235054.55 -19.609874 -19.609874 Loop time of 18.5062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.141 hours/ns, 54.036 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.814 | 16.814 | 16.814 | 0.0 | 90.86 Neigh | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.78 Comm | 0.073671 | 0.073671 | 0.073671 | 0.0 | 0.40 Output | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.01 Modify | 1.4162 | 1.4162 | 1.4162 | 0.0 | 7.65 Other | | 0.05604 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815132 ave 815132 max 815132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815132 Ave neighs/atom = 203.783 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6111.0051 -6111.0051 -6256.7216 -6256.7216 281.89844 281.89844 235054.55 235054.55 -19.609874 -19.609874 3000 -6121.2899 -6121.2899 -6260.4375 -6260.4375 269.19034 269.19034 234805.69 234805.69 34.12527 34.12527 Loop time of 16.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.453 hours/ns, 62.381 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.688 | 15.688 | 15.688 | 0.0 | 97.86 Neigh | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.83 Comm | 0.047593 | 0.047593 | 0.047593 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1443 | 0.1443 | 0.1443 | 0.0 | 0.90 Other | | 0.0183 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815346 ave 815346 max 815346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815346 Ave neighs/atom = 203.837 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6121.2899 -6121.2899 -6260.4375 -6260.4375 269.19034 269.19034 234805.69 234805.69 34.12527 34.12527 4000 -6121.6913 -6121.6913 -6261.9471 -6261.9471 271.3343 271.3343 234882.98 234882.98 -25.263378 -25.263378 Loop time of 15.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.374 hours/ns, 63.513 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 98.03 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.67 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14099 | 0.14099 | 0.14099 | 0.0 | 0.90 Other | | 0.01784 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814312 ave 814312 max 814312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814312 Ave neighs/atom = 203.578 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6121.6913 -6121.6913 -6261.9471 -6261.9471 271.3343 271.3343 234882.98 234882.98 -25.263378 -25.263378 5000 -6109.7709 -6109.7709 -6253.2965 -6253.2965 277.65998 277.65998 235281.22 235281.22 -92.735421 -92.735421 Loop time of 15.8839 on 1 procs for 1000 steps with 4000 oms Performance: 5.515 ns/day, 4.352 hours/ns, 63.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.325 | 15.325 | 15.325 | 0.0 | 97.81 Neigh | 0.13577 | 0.13577 | 0.13577 | 0.0 | 0.87 Comm | 0.047066 | 0.047066 | 0.047066 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.91 Other | | 0.01765 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814556 ave 814556 max 814556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814556 Ave neighs/atom = 203.639 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 294.454023161355, Press = 75.0162899678082 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6088.2975 -6088.2975 -6241.1188 -6241.1188 295.64326 295.64326 235587.38 235587.38 -54.75742 -54.75742 6000 -6100.3253 -6100.3253 -6250.0041 -6250.0041 289.56366 289.56366 234895.57 234895.57 156.42372 156.42372 Loop time of 16.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.681 | 15.681 | 15.681 | 0.0 | 97.85 Neigh | 0.13214 | 0.13214 | 0.13214 | 0.0 | 0.82 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.91 Other | | 0.018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812692 ave 812692 max 812692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812692 Ave neighs/atom = 203.173 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.353831083939, Press = -6.6498321093993 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6100.3253 -6100.3253 -6250.0041 -6250.0041 289.56366 289.56366 234895.57 234895.57 156.42372 156.42372 7000 -6091.5013 -6091.5013 -6242.245 -6242.245 291.62381 291.62381 235722.37 235722.37 -140.33077 -140.33077 Loop time of 15.5975 on 1 procs for 1000 steps with 4000 atoms Performance: 5.539 ns/day, 4.333 hours/ns, 64.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 97.89 Neigh | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.79 Comm | 0.045898 | 0.045898 | 0.045898 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.92 Other | | 0.01733 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815358 ave 815358 max 815358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815358 Ave neighs/atom = 203.839 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.117166887203, Press = -4.09414813481347 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6113.0467 -6113.0467 -6253.077 -6253.077 270.89816 270.89816 235302.9 235302.9 -114.48647 -114.48647 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 Loop time of 15.6771 on 1 procs for 1000 steps with 4000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.787 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.351 | 15.351 | 15.351 | 0.0 | 97.92 Neigh | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.76 Comm | 0.045634 | 0.045634 | 0.045634 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.92 Other | | 0.01759 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815330 ave 815330 max 815330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815330 Ave neighs/atom = 203.833 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.225231755434, Press = 2.35324706316524 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6118.5874 -6118.5874 -6259.2834 -6259.2834 272.18589 272.18589 235095.48 235095.48 -92.972348 -92.972348 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 266.58923 234645.62 234645.62 127.5722 127.5722 Loop time of 15.3297 on 1 procs for 1000 steps with 4000 atoms Performance: 5.636 ns/day, 4.258 hours/ns, 65.233 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 97.95 Neigh | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.72 Comm | 0.044723 | 0.044723 | 0.044723 | 0.0 | 0.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.92 Other | | 0.01703 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814192 ave 814192 max 814192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814192 Ave neighs/atom = 203.548 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.011100961619, Press = -0.739471721307432 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6119.1422 -6119.1422 -6256.9452 -6256.9452 266.58923 291.34119 235462.19 235462.19 -52.445496 -52.445496 10000 -6097.9844 -6097.9844 -6247.6691 -6247.6691 289.57533 289.57533 235145.9 235145.9 57.322192 57.322192 Loop time of 15.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.896 | 14.896 | 14.896 | 0.0 | 97.76 Neigh | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.91 Comm | 0.045503 | 0.045503 | 0.045503 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.92 Other | | 0.01703 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813400 ave 813400 max 813400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813400 Ave neighs/atom = 203.35 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.379250918381, Press = -0.847830184101612 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6097.9844 -6097.9844 -6247.6691 -6247.6691 289.57533 289.57533 235145.9 235145.9 57.322192 57.322192 11000 -6091.7752 -6091.7752 -6245.8431 -6245.8431 298.05474 298.05474 235444.45 235444.45 -42.171736 -42.171736 Loop time of 15.0944 on 1 procs for 1000 steps with 4000 atoms Performance: 5.724 ns/day, 4.193 hours/ns, 66.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.763 | 14.763 | 14.763 | 0.0 | 97.80 Neigh | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.85 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.93 Other | | 0.01713 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814922 ave 814922 max 814922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814922 Ave neighs/atom = 203.731 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.567378819486, Press = 1.0511988757491 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6091.7752 -6091.7752 -6245.8431 -6245.8431 298.05474 298.05474 235444.45 235444.45 -42.171736 -42.171736 12000 -6095.1553 -6095.1553 -6246.4525 -6246.4525 292.69479 292.69479 235165.84 235165.84 68.915903 68.915903 Loop time of 17.435 on 1 procs for 1000 steps with 4000 atoms Performance: 4.956 ns/day, 4.843 hours/ns, 57.356 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 97.87 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 0.79 Comm | 0.047768 | 0.047768 | 0.047768 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.96 Other | | 0.01802 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813614 ave 813614 max 813614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813614 Ave neighs/atom = 203.404 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.525701002814, Press = -1.08266955311725 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6095.1553 -6095.1553 -6246.4525 -6246.4525 292.69479 292.69479 235165.84 235165.84 68.915903 68.915903 13000 -6097.8322 -6097.8322 -6248.1945 -6248.1945 290.8861 290.8861 235491.42 235491.42 -110.02812 -110.02812 Loop time of 21.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.732 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.39 | 21.39 | 21.39 | 0.0 | 97.82 Neigh | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.80 Comm | 0.08264 | 0.08264 | 0.08264 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17881 | 0.17881 | 0.17881 | 0.0 | 0.82 Other | | 0.03999 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815794 ave 815794 max 815794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815794 Ave neighs/atom = 203.948 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.447199518989, Press = 1.63866383444413 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6097.8322 -6097.8322 -6248.1945 -6248.1945 290.8861 290.8861 235491.42 235491.42 -110.02812 -110.02812 14000 -6092.0678 -6092.0678 -6247.0458 -6247.0458 299.81538 299.81538 235120.07 235120.07 96.085528 96.085528 Loop time of 20.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.680 hours/ns, 48.908 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 97.97 Neigh | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.70 Comm | 0.05337 | 0.05337 | 0.05337 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.199 | 0.199 | 0.199 | 0.0 | 0.97 Other | | 0.02012 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812774 ave 812774 max 812774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812774 Ave neighs/atom = 203.194 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.392233699345, Press = -0.742551742919957 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6092.0678 -6092.0678 -6247.0458 -6247.0458 299.81538 299.81538 235120.07 235120.07 96.085528 96.085528 15000 -6094.5399 -6094.5399 -6244.3062 -6244.3062 289.73322 289.73322 235493.11 235493.11 -67.862413 -67.862413 Loop time of 18.3402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.711 ns/day, 5.095 hours/ns, 54.525 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 97.88 Neigh | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.73 Comm | 0.052332 | 0.052332 | 0.052332 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 1.00 Other | | 0.0199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814732 ave 814732 max 814732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814732 Ave neighs/atom = 203.683 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.452469355403, Press = 0.709342673868427 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6094.5399 -6094.5399 -6244.3062 -6244.3062 289.73322 289.73322 235493.11 235493.11 -67.862413 -67.862413 16000 -6093.5245 -6093.5245 -6246.0439 -6246.0439 295.05909 295.05909 235283.19 235283.19 27.823402 27.823402 Loop time of 17.3971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.481 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.022 | 17.022 | 17.022 | 0.0 | 97.85 Neigh | 0.14315 | 0.14315 | 0.14315 | 0.0 | 0.82 Comm | 0.052232 | 0.052232 | 0.052232 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.92 Other | | 0.01989 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813742 ave 813742 max 813742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813742 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.485779282185, Press = -0.0975378747753312 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6093.5245 -6093.5245 -6246.0439 -6246.0439 295.05909 295.05909 235283.19 235283.19 27.823402 27.823402 17000 -6095.1407 -6095.1407 -6247.7336 -6247.7336 295.20129 295.20129 235387.58 235387.58 -42.695359 -42.695359 Loop time of 17.3559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.617 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17 | 17 | 17 | 0.0 | 97.95 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.72 Comm | 0.051923 | 0.051923 | 0.051923 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 0.92 Other | | 0.01994 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814284 ave 814284 max 814284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814284 Ave neighs/atom = 203.571 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.465076556483, Press = 0.246292319964638 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6095.1407 -6095.1407 -6247.7336 -6247.7336 295.20129 295.20129 235387.58 235387.58 -42.695359 -42.695359 18000 -6096.8614 -6096.8614 -6246.8903 -6246.8903 290.24102 290.24102 235136.94 235136.94 73.384598 73.384598 Loop time of 17.426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.386 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 97.96 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.70 Comm | 0.052125 | 0.052125 | 0.052125 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.93 Other | | 0.02003 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813576 ave 813576 max 813576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813576 Ave neighs/atom = 203.394 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.43351530685, Press = 0.225717501310757 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6096.8614 -6096.8614 -6246.8903 -6246.8903 290.24102 290.24102 235136.94 235136.94 73.384598 73.384598 19000 -6093.7798 -6093.7798 -6246.4832 -6246.4832 295.41512 295.41512 235521.82 235521.82 -98.888406 -98.888406 Loop time of 17.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.961 ns/day, 4.838 hours/ns, 57.419 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.037 | 17.037 | 17.037 | 0.0 | 97.82 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.85 Comm | 0.052024 | 0.052024 | 0.052024 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.91 Other | | 0.01967 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813740 ave 813740 max 813740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813740 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.356544757187, Press = -0.13227068455531 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6093.7798 -6093.7798 -6246.4832 -6246.4832 295.41512 295.41512 235521.82 235521.82 -98.888406 -98.888406 20000 -6094.0829 -6094.0829 -6244.6595 -6244.6595 291.30047 291.30047 235053.2 235053.2 134.82041 134.82041 Loop time of 17.4776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.216 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.103 | 17.103 | 17.103 | 0.0 | 97.86 Neigh | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.82 Comm | 0.05214 | 0.05214 | 0.05214 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.91 Other | | 0.01975 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814726 ave 814726 max 814726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814726 Ave neighs/atom = 203.681 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.350103537609, Press = 0.480120305307059 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6094.0829 -6094.0829 -6244.6595 -6244.6595 291.30047 291.30047 235053.2 235053.2 134.82041 134.82041 21000 -6097.6539 -6097.6539 -6248.9295 -6248.9295 292.65289 292.65289 235567.58 235567.58 -145.30596 -145.30596 Loop time of 18.83 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.107 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.446 | 18.446 | 18.446 | 0.0 | 97.96 Neigh | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.81 Comm | 0.052244 | 0.052244 | 0.052244 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.84 Other | | 0.02001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813018 ave 813018 max 813018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813018 Ave neighs/atom = 203.255 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.354580561096, Press = -0.414775570934004 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6097.6539 -6097.6539 -6248.9295 -6248.9295 292.65289 292.65289 235567.58 235567.58 -145.30596 -145.30596 22000 -6092.8709 -6092.8709 -6243.1752 -6243.1752 290.77394 290.77394 235077.3 235077.3 150.34696 150.34696 Loop time of 28.3282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.869 hours/ns, 35.300 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.664 | 27.664 | 27.664 | 0.0 | 97.65 Neigh | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.94 Comm | 0.080801 | 0.080801 | 0.080801 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29836 | 0.29836 | 0.29836 | 0.0 | 1.05 Other | | 0.02018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814898 ave 814898 max 814898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814898 Ave neighs/atom = 203.725 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.30042833005, Press = 0.542620590873831 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6092.8709 -6092.8709 -6243.1752 -6243.1752 290.77394 290.77394 235077.3 235077.3 150.34696 150.34696 23000 -6089.9297 -6089.9297 -6244.0698 -6244.0698 298.19445 298.19445 235589.56 235589.56 -92.810626 -92.810626 Loop time of 30.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.461 hours/ns, 32.832 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.769 | 29.769 | 29.769 | 0.0 | 97.74 Neigh | 0.2295 | 0.2295 | 0.2295 | 0.0 | 0.75 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 1.07 Other | | 0.02053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813046 ave 813046 max 813046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813046 Ave neighs/atom = 203.262 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.289441895362, Press = -0.26567506831219 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6089.9297 -6089.9297 -6244.0698 -6244.0698 298.19445 298.19445 235589.56 235589.56 -92.810626 -92.810626 24000 -6093.4443 -6093.4443 -6246.3673 -6246.3673 295.83988 295.83988 235152.51 235152.51 89.335836 89.335836 Loop time of 26.1656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.218 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.597 | 25.597 | 25.597 | 0.0 | 97.83 Neigh | 0.19765 | 0.19765 | 0.19765 | 0.0 | 0.76 Comm | 0.072677 | 0.072677 | 0.072677 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2582 | 0.2582 | 0.2582 | 0.0 | 0.99 Other | | 0.04003 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815176 ave 815176 max 815176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815176 Ave neighs/atom = 203.794 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.242559398914, Press = 0.400362306936302 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6093.4443 -6093.4443 -6246.3673 -6246.3673 295.83988 295.83988 235152.51 235152.51 89.335836 89.335836 25000 -6095.2685 -6095.2685 -6246.3725 -6246.3725 292.32097 292.32097 235588.83 235588.83 -132.9713 -132.9713 Loop time of 26.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.397 hours/ns, 37.551 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.017 | 26.017 | 26.017 | 0.0 | 97.70 Neigh | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.76 Comm | 0.092522 | 0.092522 | 0.092522 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29765 | 0.29765 | 0.29765 | 0.0 | 1.12 Other | | 0.01983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812692 ave 812692 max 812692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812692 Ave neighs/atom = 203.173 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.212346112079, Press = -0.590305115266853 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6095.2685 -6095.2685 -6246.3725 -6246.3725 292.32097 292.32097 235588.83 235588.83 -132.9713 -132.9713 26000 -6094.6893 -6094.6893 -6246.8664 -6246.8664 294.39697 294.39697 235099.61 235099.61 100.57769 100.57769 Loop time of 26.5701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.636 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.912 | 25.912 | 25.912 | 0.0 | 97.52 Neigh | 0.22629 | 0.22629 | 0.22629 | 0.0 | 0.85 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27821 | 0.27821 | 0.27821 | 0.0 | 1.05 Other | | 0.02033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815542 ave 815542 max 815542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815542 Ave neighs/atom = 203.886 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.219965319692, Press = 0.671982586511759 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6094.6893 -6094.6893 -6246.8664 -6246.8664 294.39697 294.39697 235099.61 235099.61 100.57769 100.57769 27000 -6094.21 -6094.21 -6248.1551 -6248.1551 297.81734 297.81734 235461.06 235461.06 -76.702783 -76.702783 Loop time of 24.8915 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.174 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.38 | 24.38 | 24.38 | 0.0 | 97.95 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 0.72 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23826 | 0.23826 | 0.23826 | 0.0 | 0.96 Other | | 0.01979 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813402 ave 813402 max 813402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813402 Ave neighs/atom = 203.351 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.197243120994, Press = -0.318016037686276 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6094.21 -6094.21 -6248.1551 -6248.1551 297.81734 297.81734 235461.06 235461.06 -76.702783 -76.702783 28000 -6095.481 -6095.481 -6245.7854 -6245.7854 290.77399 290.77399 235210.29 235210.29 48.405297 48.405297 Loop time of 22.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.802 ns/day, 6.313 hours/ns, 44.002 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.27 | 22.27 | 22.27 | 0.0 | 97.99 Neigh | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.59 Comm | 0.092891 | 0.092891 | 0.092891 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20904 | 0.20904 | 0.20904 | 0.0 | 0.92 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813864 ave 813864 max 813864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813864 Ave neighs/atom = 203.466 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.108264335758, Press = 0.256698086871175 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6095.481 -6095.481 -6245.7854 -6245.7854 290.77399 290.77399 235210.29 235210.29 48.405297 48.405297 29000 -6095.3572 -6095.3572 -6244.5791 -6244.5791 288.67983 288.67983 235403.24 235403.24 -31.027171 -31.027171 Loop time of 25.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 3.441 ns/day, 6.975 hours/ns, 39.822 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.919 | 22.919 | 22.919 | 0.0 | 91.27 Neigh | 0.25135 18252 | 0.18252 | 0.0 | 0.80 Comm | 0.081144 | 0.081144 | 0.081144 | 0.0 | 0.35 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.24192 | 0.24192 | 0.24192 | 0.0 | 1.06 Other | | 0.0406 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813740 ave 813740 max 813740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813740 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.787574626021, Press = 0.120487194756846 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6077.1829 -6077.1829 -6235.0029 -6235.0029 305.31346 305.31346 235744.24 235744.24 -45.130445 -45.130445 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 Loop time of 20.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.980 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 98.02 Neigh | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.67 Comm | 0.094443 | 0.094443 | 0.094443 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.76 Other | | 0.01982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813352 ave 813352 max 813352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813352 Ave neighs/atom = 203.338 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.845926184497, Press = 0.140237108164789 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 Loop time of 24.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.395 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 97.66 Neigh | 0.25224 | 0.25224 | 0.25224 | 0.0 | 1.04 Comm | 0.073062 | 0.073062 | 0.073062 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21912 | 0.21912 | 0.21912 | 0.0 | 0.91 Other | | 0.02002 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813742 ave 813742 max 813742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813742 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.813836115978, Press = 0.306713717542187 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 Loop time of 30.346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.953 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.667 | 29.667 | 29.667 | 0.0 | 97.76 Neigh | 0.27585 | 0.27585 | 0.27585 | 0.0 | 0.91 Comm | 0.071678 | 0.071678 | 0.071678 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31133 | 0.31133 | 0.31133 | 0.0 | 1.03 Other | | 0.01964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812416 ave 812416 max 812416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812416 Ave neighs/atom = 203.104 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.804866911188, Press = -0.119389349707248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 Loop time of 26.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.444 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.108 | 26.108 | 26.108 | 0.0 | 97.76 Neigh | 0.21763 | 0.21763 | 0.21763 | 0.0 | 0.81 Comm | 0.051735 | 0.051735 | 0.051735 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30997 | 0.30997 | 0.30997 | 0.0 | 1.16 Other | | 0.01979 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813862 ave 813862 max 813862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813862 Ave neighs/atom = 203.465 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.779190722133, Press = 0.415572689614986 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 Loop time of 28.9247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.987 ns/day, 8.035 hours/ns, 34.573 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.355 | 28.355 | 28.355 | 0.0 | 98.03 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 0.76 Comm | 0.07142 | 0.07142 | 0.07142 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23777 | 0.23777 | 0.23777 | 0.0 | 0.82 Other | | 0.0399 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812432 ave 812432 max 812432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812432 Ave neighs/atom = 203.108 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.802509136543, Press = -0.101786723716371 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 Loop time of 27.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.427 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 97.60 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 1.12 Comm | 0.092109 | 0.092109 | 0.092109 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23941 | 0.23941 | 0.23941 | 0.0 | 0.87 Other | | 0.01996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813936 ave 813936 max 813936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813936 Ave neighs/atom = 203.484 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.787335434914, Press = 0.0990611243220449 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 Loop time of 25.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.577 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 97.96 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 0.75 Comm | 0.091996 | 0.091996 | 0.091996 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22009 | 0.22009 | 0.22009 | 0.0 | 0.85 Other | | 0.02118 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813436 ave 813436 max 813436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813436 Ave neighs/atom = 203.359 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.792928791492, Press = 0.286062629604883 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 Loop time of 25.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.876 | 24.876 | 24.876 | 0.0 | 97.65 Neigh | 0.24707 | 0.24707 | 0.24707 | 0.0 | 0.97 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21797 | 0.21797 | 0.21797 | 0.0 | 0.86 Other | | 0.01961 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813158 ave 813158 max 813158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813158 Ave neighs/atom = 203.29 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.742352815674, Press = 0.1315746140895 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 Loop time of 27.0125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.020 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.442 | 26.442 | 26.442 | 0.0 | 97.89 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.82 Comm | 0.071891 | 0.071891 | 0.071891 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25855 | 0.25855 | 0.25855 | 0.0 | 0.96 Other | | 0.01993 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813566 ave 813566 max 813566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813566 Ave neighs/atom = 203.392 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.793594476265, Press = 0.243581364385113 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 Loop time of 25.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.756 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.558 | 24.558 | 24.558 | 0.0 | 97.63 Neigh | 0.20353 | 0.20353 | 0.20353 | 0.0 | 0.81 Comm | 0.092161 | 0.092161 | 0.092161 | 0.0 | 0.37 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.03 Other | | 0.04021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813206 ave 813206 max 813206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813206 Ave neighs/atom = 203.302 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.804522071821, Press = 0.155085943255035 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 Loop time of 26.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.073 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.405 | 26.405 | 26.405 | 0.0 | 97.89 Neigh | 0.19905 | 0.19905 | 0.19905 | 0.0 | 0.74 Comm | 0.071943 | 0.071943 | 0.071943 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2582 | 0.2582 | 0.2582 | 0.0 | 0.96 Other | | 0.04005 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813116 ave 813116 max 813116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813116 Ave neighs/atom = 203.279 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.827447896403, Press = 0.146323364303136 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 Loop time of 25.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.765 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 97.84 Neigh | 0.20769 | 0.20769 | 0.20769 | 0.0 | 0.81 Comm | 0.072359 | 0.072359 | 0.072359 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25797 | 0.25797 | 0.25797 | 0.0 | 1.00 Other | | 0.02 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813124 ave 813124 max 813124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813124 Ave neighs/atom = 203.281 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.864151659928, Press = 0.0938345926590662 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 Loop time of 32.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.482 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.044 | 32.044 | 32.044 | 0.0 | 97.68 Neigh | 0.33079 | 0.33079 | 0.33079 | 0.0 | 1.01 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 0.85 Other | | 0.03936 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813910 ave 813910 max 813910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813910 Ave neighs/atom = 203.477 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.875204570523, Press = 0.0153112680049706 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 Loop time of 33.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.143 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.593 | 32.593 | 32.593 | 0.0 | 98.25 Neigh | 0.25423 | 0.25423 | 0.25423 | 0.0 | 0.77 Comm | 0.09107 | 0.09107 | 0.09107 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.217 | 0.217 | 0.217 | 0.0 | 0.65 Other | | 0.01978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813766 ave 813766 max 813766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813766 Ave neighs/atom = 203.441 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.889298785249, Press = 0.229115487837442 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 Loop time of 31.1722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.659 hours/ns, 32.080 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.512 | 30.512 | 30.512 | 0.0 | 97.88 Neigh | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.99 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21742 | 0.21742 | 0.21742 | 0.0 | 0.70 Other | | 0.01966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812476 ave 812476 max 812476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812476 Ave neighs/atom = 203.119 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.87094385754, Press = 0.0495247172264584 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 Loop time of 32.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.25 | 32.25 | 32.25 | 0.0 | 97.85 Neigh | 0.32256 | 0.32256 | 0.32256 | 0.0 | 0.98 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.62 Other | | 0.03977 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813950 ave 813950 max 813950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813950 Ave neighs/atom = 203.488 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.858154501339, Press = 0.0740031880746129 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 Loop time of 34.8789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.689 hours/ns, 28.671 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.069 | 34.069 | 34.069 | 0.0 | 97.68 Neigh | 0.35025 | 0.35025 | 0.35025 | 0.0 | 1.00 Comm | 0.091697 | 0.091697 | 0.091697 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32792 | 0.32792 | 0.32792 | 0.0 | 0.94 Other | | 0.03987 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812682 ave 812682 max 812682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812682 Ave neighs/atom = 203.171 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.876092327216, Press = 0.35401202200195 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 Loop time of 34.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.671 hours/ns, 28.722 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.067 | 34.067 | 34.067 | 0.0 | 97.85 Neigh | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.81 Comm | 0.091669 | 0.091669 | 0.091669 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33791 | 0.33791 | 0.33791 | 0.0 | 0.97 Other | | 0.03974 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812626 ave 812626 max 812626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812626 Ave neighs/atom = 203.156 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.914809599197, Press = -0.122693814792432 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 Loop time of 31.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.182 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.425 | 30.425 | 30.425 | 0.0 | 97.92 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 0.82 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 0.77 Other | | 0.04105 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813614 ave 813614 max 813614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813614 Ave neighs/atom = 203.404 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.899799801018, Press = 0.155112700029722 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 Loop time of 30.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.219 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 97.39 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 0.98 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31833 | 0.31833 | 0.31833 | 0.0 | 1.06 Other | | 0.03984 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813368 ave 813368 max 813368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813368 Ave neighs/atom = 203.342 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.944028207753, Press = 0.0848916418813523 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 Loop time of 28.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.837 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 97.80 Neigh | 0.26259 | 0.26259 | 0.26259 | 0.0 | 0.91 Comm | 0.051769 | 0.051769 | 0.051769 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29813 | 0.29813 | 0.29813 | 0.0 | 1.04 Other | | 0.01987 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812908 ave 812908 max 812908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812908 Ave neighs/atom = 203.227 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.924826677331, Press = 0.029574694229176 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 Loop time of 25.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.898 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.368 | 24.368 | 24.368 | 0.0 | 97.23 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.98 Comm | 0.091729 | 0.091729 | 0.091729 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33858 | 0.33858 | 0.33858 | 0.0 | 1.35 Other | | 0.0198 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814310 ave 814310 max 814310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814310 Ave neighs/atom = 203.577 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.931202298504, Press = 0.245537710435053 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 Loop time of 24.914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.138 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 98.12 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.73 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.86 Other | | 0.01983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811972 ave 811972 max 811972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811972 Ave neighs/atom = 202.993 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.916889491778, Press = -0.176078748887338 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 Loop time of 27.588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.663 hours/ns, 36.248 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.931 | 26.931 | 26.931 | 0.0 | 97.62 Neigh | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.75 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 1.01 Other | | 0.03996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813634 ave 813634 max 813634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813634 Ave neighs/atom = 203.409 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.917140643306, Press = 0.146497255364239 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 Loop time of 25.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.481 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.496 | 25.496 | 25.496 | 0.0 | 98.11 Neigh | 0.22001 | 0.22001 | 0.22001 | 0.0 | 0.85 Comm | 0.051753 | 0.051753 | 0.051753 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.76 Other | | 0.01988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813948 ave 813948 max 813948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813948 Ave neighs/atom = 203.487 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.889049503947, Press = 0.125136836149523 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 Loop time of 27.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.756 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 97.82 Neigh | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.90 Comm | 0.071636 | 0.071636 | 0.071636 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23756 | 0.23756 | 0.23756 | 0.0 | 0.87 Other | | 0.03958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812438 ave 812438 max 812438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812438 Ave neighs/atom = 203.109 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.893881849106, Press = -0.0217739053373791 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 Loop time of 24.337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.090 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.795 | 23.795 | 23.795 | 0.0 | 97.77 Neigh | 0.21017 | 0.21017 | 0.21017 | 0.0 | 0.86 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 0.99 Other | | 0.01996 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813648 ave 813648 max 813648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813648 Ave neighs/atom = 203.412 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.909279769499, Press = 0.10921849827367 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 Loop time of 23.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.997 | 22.997 | 22.997 | 0.0 | 97.99 Neigh | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.70 Comm | 0.071412 | 0.071412 | 0.071412 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19627 | 0.19627 | 0.19627 | 0.0 | 0.84 Other | | 0.03989 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813702 ave 813702 max 813702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813702 Ave neighs/atom = 203.425 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.929055674384, Press = 0.0917168739515099 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 Loop time of 21.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.368 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.618 | 20.618 | 20.618 | 0.0 | 97.66 Neigh | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.71 Comm | 0.062432 | 0.062432 | 0.062432 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 1.24 Other | | 0.02023 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813230 ave 813230 max 813230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813230 Ave neighs/atom = 203.308 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.931877976475, Press = 0.0102012035051823 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 Loop time of 20.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.669 hours/ns, 49.002 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 98.17 Neigh | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.70 Comm | 0.051603 | 0.051603 | 0.051603 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.78 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814400 ave 814400 max 814400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814400 Ave neighs/atom = 203.6 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.955319671604, Press = 0.211348122951054 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 60000 -6066.4285 -6066.4285 -6230.339 -6230.339 317.09596 317.09596 236176.78 236176.78 -165.91993 -165.91993 Loop time of 21.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.3 | 21.3 | 21.3 | 0.0 | 97.91 Neigh | 0.17028 | 0.17028 | 0.17028 | 0.0 | 0.78 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21172 | 0.21172 | 0.21172 | 0.0 | 0.97 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813818 ave 813818 max 813818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813818 Ave neighs/atom = 203.454 Neighbor list builds = 6 Dangerous builds = 0 235694.250151266 LAMMPS calculation completed